N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

C20H23N5O3S2 — CID 46801206

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc4nsnc34)CC2)c(C)c1
InChIInChI=1S/C20H23N5O3S2/c1-14-6-7-18(15(2)12-14)30(27,28)25-10-8-24(9-11-25)13-19(26)21-16-4-3-5-17-20(16)23-29-22-17/h3-7,12H,8-11,13H2,1-2H3,(H,21,26)
InChIKeyRPOXWAJFGSWKBD-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.25
Rot. Bonds5

About N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 46801206) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID46801206
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc4nsnc34)CC2)c(C)c1
InChIInChI=1S/C20H23N5O3S2/c1-14-6-7-18(15(2)12-14)30(27,28)25-10-8-24(9-11-25)13-19(26)21-16-4-3-5-17-20(16)23-29-22-17/h3-7,12H,8-11,13H2,1-2H3,(H,21,26)
InChIKeyRPOXWAJFGSWKBD-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 46809920
N-(2-cyanophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8730774
2-[[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-phenylbenzamide
CID 16554868
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 17148996
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 8730879
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 42949652
N-(3,5-difluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 24680053
2-[4-(2-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 32677650
N-(4-bromophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1178330
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17149004
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 46801206) is N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc4nsnc34)CC2)c(C)c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is RPOXWAJFGSWKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-14-6-7-18(15(2)12-14)30(27,28)25-10-8-24(9-11-25)13-19(26)21-16-4-3-5-17-20(16)23-29-22-17/h3-7,12H,8-11,13H2,1-2H3,(H,21,26).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 46801206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).